5-(Decyloxy)pentanoic acid

ID: ALA2397320

PubChem CID: 14816762

Max Phase: Preclinical

Molecular Formula: C15H30O3

Molecular Weight: 258.40

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  CCCCCCCCCCOCCCCC(=O)O

Standard InChI:  InChI=1S/C15H30O3/c1-2-3-4-5-6-7-8-10-13-18-14-11-9-12-15(16)17/h2-14H2,1H3,(H,16,17)

Standard InChI Key:  IZGZSBCWROSAPI-UHFFFAOYSA-N

Molfile:  

     RDKit          2D

 18 17  0  0  0  0  0  0  0  0999 V2000
   19.2309   -6.0541    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.2309   -6.8724    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.5222   -7.2815    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.8136   -6.8724    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.1049   -7.2815    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.3962   -6.8724    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.6876   -7.2815    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.9789   -6.8724    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.2702   -7.2815    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.5616   -6.8724    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.8529   -7.2815    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1442   -6.8724    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4356   -7.2815    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7269   -6.8724    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0182   -7.2815    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3096   -6.8724    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.5222   -5.6449    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   19.9396   -5.6449    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
  1 17  2  0
  1 18  1  0
M  END

Alternative Forms

1. Parent:

   

   ALA2397320

   5-Decoxypentanoic acid

Molecule Features

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type: Small molecule

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Calculated Properties

Molecular Weight: 258.40

Molecular Weight (Monoisotopic): 258.2195

AlogP: 4.40

#Rotatable Bonds: 14

Polar Surface Area: 46.53

Molecular Species: ACID

HBA: 2

HBD: 1

#RO5 Violations: ┄

HBA (Lipinski): 3

HBD (Lipinski): 1

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: 4.63

CX Basic pKa: ┄

CX LogP: 4.56

CX LogD: 1.87

Aromatic Rings: ┄

Heavy Atoms: 18

QED Weighted: 0.47

Np Likeness Score: 0.23

References

1. Marshall AJ, Lin JM, Grey A, Reid IR, Cornish J, Denny WA..  (2013)  Long-chain triazolyl acids as inhibitors of osteoclastogenesis.,  21  (14): [PMID:23726411] [10.1016/j.bmc.2013.05.013]

Source

Source(1):

• Scientific Literature